NPs Basic Information
|
Name |
Palmarumycin CE1
|
| Molecular Formula | C20H18O5 | |
| IUPAC Name* |
(4'aS,5'R,8'S,8'aR)-5',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-4a,5,6,7,8,8a-hexahydronaphthalene]-1'-one
|
|
| SMILES |
C1C[C@H]([C@@H]2[C@H]([C@H]1O)C(=O)C=CC23OC4=CC=CC5=C4C(=CC=C5)O3)O
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|
| InChI |
InChI=1S/C20H18O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-6,9-10,12,14,18-19,21,23H,7-8H2/t12-,14+,18+,19+/m0/s1
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| InChIKey |
GNGBJYHHQABICI-MQRGZFNUSA-N
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|
| Synonyms |
Palmarumycin CE1; J3.514.336J
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|
| CAS | NA | |
| PubChem CID | 132560716 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 338.4 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.037 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.205 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.095 |
| 30% Bioavailability (F30%): | 0.115 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.784 | Plasma Protein Binding (PPB): | 94.33% |
| Volume Distribution (VD): | 0.927 | Fu: | 4.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.329 | CYP1A2-substrate: | 0.126 |
| CYP2C19-inhibitor: | 0.435 | CYP2C19-substrate: | 0.401 |
| CYP2C9-inhibitor: | 0.229 | CYP2C9-substrate: | 0.859 |
| CYP2D6-inhibitor: | 0.681 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.346 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 9.158 | Half-life (T1/2): | 0.338 |
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ADMET: Toxicity
| hERG Blockers: | 0.136 | Human Hepatotoxicity (H-HT): | 0.908 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.623 |
| Rat Oral Acute Toxicity: | 0.846 | Maximum Recommended Daily Dose: | 0.663 |
| Skin Sensitization: | 0.433 | Carcinogencity: | 0.875 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.077 |
| Respiratory Toxicity: | 0.966 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003417 |  |
0.674 | D08CCE |  |
0.269 | ||
| ENC001972 |  |
0.618 | D06TJJ |  |
0.252 | ||
| ENC003761 |  |
0.576 | D00JRA |  |
0.250 | ||
| ENC003414 |  |
0.559 | D06ZEE |  |
0.237 | ||
| ENC003345 |  |
0.543 | D0O6IZ |  |
0.237 | ||
| ENC003442 |  |
0.532 | D0W6KM |  |
0.235 | ||
| ENC003766 |  |
0.531 | D0G3AQ |  |
0.232 | ||
| ENC002537 |  |
0.516 | D09LDR |  |
0.229 | ||
| ENC003288 |  |
0.516 | D0K0TC |  |
0.229 | ||
| ENC003287 |  |
0.516 | D04BNP |  |
0.224 | ||